USER MOD reduce.3.24.130724 H: found=0, std=0, add=252, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 252 hydrogens (4 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 12 SEP H2 : A 12 SEP N : A 11 GLU C :(H bumps) USER MOD Single : A 1 GLU N :NH3+ -168:sc=-0.00874 (180deg=-0.157) USER MOD Single : A 2 HIS : no HD1:sc= 0 X(o=0,f=-0.0005) USER MOD Single : A 3 LYS NZ :NH3+ 168:sc= -0.0931 (180deg=-0.221) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -0.0682 F(o=-0.67,f=-0.068) USER MOD Single : A 5 SER OG : rot -44:sc= 1.04 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot -146:sc= 0.264 USER MOD Single : A 15 SER OG : rot -120:sc= 0 USER MOD Single : A 19 ASN : amide:sc=-0.00724 X(o=-0.0072,f=-0.036) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.651 F(o=-3.6!,f=-0.65) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 GLN :FLIP amide:sc= -0.167 F(o=-0.88,f=-0.17) USER MOD Single : A 28 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0469) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 1:sc= 0.712 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -5.490 11.819 -10.000 1.00 15.27 N ATOM 2 CA GLU A 1 -5.038 10.601 -10.720 1.00 14.98 C ATOM 3 C GLU A 1 -4.031 9.819 -9.883 1.00 13.99 C ATOM 4 O GLU A 1 -4.013 8.587 -9.906 1.00 13.83 O ATOM 5 CB GLU A 1 -4.412 10.984 -12.063 1.00 15.53 C ATOM 6 CG GLU A 1 -3.959 9.791 -12.890 1.00 16.05 C ATOM 7 CD GLU A 1 -5.098 8.853 -13.237 1.00 16.72 C ATOM 8 OE1 GLU A 1 -5.407 7.964 -12.416 1.00 16.78 O ATOM 9 OE2 GLU A 1 -5.682 9.007 -14.331 1.00 17.28 O ATOM 0 H1 GLU A 1 -6.314 12.224 -10.487 1.00 15.27 H new ATOM 0 H2 GLU A 1 -5.752 11.569 -9.025 1.00 15.27 H new ATOM 0 H3 GLU A 1 -4.720 12.518 -9.983 1.00 15.27 H new ATOM 0 HA GLU A 1 -5.907 9.968 -10.897 1.00 14.98 H new ATOM 0 HB2 GLU A 1 -5.135 11.561 -12.640 1.00 15.53 H new ATOM 0 HB3 GLU A 1 -3.557 11.635 -11.882 1.00 15.53 H new ATOM 0 HG2 GLU A 1 -3.494 10.147 -13.809 1.00 16.05 H new ATOM 0 HG3 GLU A 1 -3.196 9.241 -12.339 1.00 16.05 H new ATOM 18 N HIS A 2 -3.196 10.540 -9.141 1.00 13.48 N ATOM 19 CA HIS A 2 -2.185 9.915 -8.297 1.00 12.64 C ATOM 20 C HIS A 2 -2.419 10.240 -6.825 1.00 11.78 C ATOM 21 O HIS A 2 -2.643 11.395 -6.462 1.00 11.80 O ATOM 22 CB HIS A 2 -0.787 10.375 -8.715 1.00 12.91 C ATOM 23 CG HIS A 2 -0.425 9.991 -10.116 1.00 13.37 C ATOM 24 ND1 HIS A 2 -0.511 10.862 -11.183 1.00 13.89 N ATOM 25 CD2 HIS A 2 0.026 8.820 -10.625 1.00 13.58 C ATOM 26 CE1 HIS A 2 -0.130 10.242 -12.286 1.00 14.38 C ATOM 27 NE2 HIS A 2 0.202 9.002 -11.974 1.00 14.21 N ATOM 0 H HIS A 2 -3.200 11.559 -9.108 1.00 13.48 H new ATOM 0 HA HIS A 2 -2.262 8.835 -8.426 1.00 12.64 H new ATOM 0 HB2 HIS A 2 -0.725 11.459 -8.617 1.00 12.91 H new ATOM 0 HB3 HIS A 2 -0.054 9.950 -8.029 1.00 12.91 H new ATOM 0 HD2 HIS A 2 0.213 7.911 -10.072 1.00 13.58 H new ATOM 0 HE1 HIS A 2 -0.096 10.675 -13.275 1.00 14.38 H new ATOM 0 HE2 HIS A 2 0.535 8.295 -12.629 1.00 14.21 H new ATOM 36 N LYS A 3 -2.365 9.212 -5.984 1.00 11.20 N ATOM 37 CA LYS A 3 -2.566 9.385 -4.549 1.00 10.50 C ATOM 38 C LYS A 3 -1.269 9.136 -3.787 1.00 9.62 C ATOM 39 O LYS A 3 -1.220 9.267 -2.564 1.00 9.65 O ATOM 40 CB LYS A 3 -3.663 8.441 -4.050 1.00 10.77 C ATOM 41 CG LYS A 3 -3.379 6.975 -4.330 1.00 11.31 C ATOM 42 CD LYS A 3 -4.545 6.095 -3.913 1.00 11.73 C ATOM 43 CE LYS A 3 -4.264 4.629 -4.201 1.00 12.03 C ATOM 44 NZ LYS A 3 -3.101 4.125 -3.421 1.00 12.33 N ATOM 0 H LYS A 3 -2.184 8.250 -6.271 1.00 11.20 H new ATOM 0 HA LYS A 3 -2.877 10.414 -4.368 1.00 10.50 H new ATOM 0 HB2 LYS A 3 -3.789 8.579 -2.976 1.00 10.77 H new ATOM 0 HB3 LYS A 3 -4.608 8.715 -4.519 1.00 10.77 H new ATOM 0 HG2 LYS A 3 -3.180 6.838 -5.393 1.00 11.31 H new ATOM 0 HG3 LYS A 3 -2.480 6.668 -3.795 1.00 11.31 H new ATOM 0 HD2 LYS A 3 -4.740 6.227 -2.849 1.00 11.73 H new ATOM 0 HD3 LYS A 3 -5.445 6.406 -4.443 1.00 11.73 H new ATOM 0 HE2 LYS A 3 -5.147 4.036 -3.961 1.00 12.03 H new ATOM 0 HE3 LYS A 3 -4.071 4.498 -5.266 1.00 12.03 H new ATOM 0 HZ1 LYS A 3 -3.064 3.088 -3.484 1.00 12.33 H new ATOM 0 HZ2 LYS A 3 -2.223 4.527 -3.808 1.00 12.33 H new ATOM 0 HZ3 LYS A 3 -3.202 4.408 -2.425 1.00 12.33 H new ATOM 58 N HIS A 4 -0.220 8.777 -4.522 1.00 9.05 N ATOM 59 CA HIS A 4 1.084 8.516 -3.922 1.00 8.40 C ATOM 60 C HIS A 4 1.962 9.761 -4.003 1.00 7.61 C ATOM 61 O HIS A 4 2.644 10.119 -3.043 1.00 7.52 O ATOM 62 CB HIS A 4 1.763 7.339 -4.625 1.00 8.77 C ATOM 63 CG HIS A 4 2.987 6.843 -3.920 1.00 9.39 C ATOM 64 ND1 HIS A 4 4.296 6.922 -4.257 1.00 10.04 N flip ATOM 65 CD2 HIS A 4 2.942 6.166 -2.720 1.00 9.70 C flip ATOM 66 CE1 HIS A 4 5.009 6.298 -3.263 1.00 10.69 C flip ATOM 67 NE2 HIS A 4 4.170 5.851 -2.348 1.00 10.51 N flip ATOM 0 H HIS A 4 -0.248 8.660 -5.535 1.00 9.05 H new ATOM 0 HA HIS A 4 0.941 8.260 -2.872 1.00 8.40 H new ATOM 0 HB2 HIS A 4 1.049 6.520 -4.715 1.00 8.77 H new ATOM 0 HB3 HIS A 4 2.034 7.639 -5.637 1.00 8.77 H new ATOM 0 HD2 HIS A 4 2.043 5.930 -2.170 1.00 9.70 H new ATOM 0 HE1 HIS A 4 6.083 6.190 -3.235 1.00 10.69 H new ATOM 0 HE2 HIS A 4 4.426 5.348 -1.498 1.00 10.51 H new ATOM 76 N SER A 5 1.936 10.409 -5.164 1.00 7.34 N ATOM 77 CA SER A 5 2.708 11.629 -5.394 1.00 6.91 C ATOM 78 C SER A 5 4.200 11.415 -5.147 1.00 6.12 C ATOM 79 O SER A 5 4.951 12.378 -4.989 1.00 6.42 O ATOM 80 CB SER A 5 2.186 12.756 -4.499 1.00 7.32 C ATOM 81 OG SER A 5 2.859 13.975 -4.764 1.00 7.44 O ATOM 0 H SER A 5 1.384 10.107 -5.967 1.00 7.34 H new ATOM 0 HA SER A 5 2.583 11.905 -6.441 1.00 6.91 H new ATOM 0 HB2 SER A 5 1.116 12.886 -4.660 1.00 7.32 H new ATOM 0 HB3 SER A 5 2.320 12.484 -3.452 1.00 7.32 H new ATOM 0 HG SER A 5 3.821 13.806 -4.847 1.00 7.44 H new ATOM 87 N ASP A 6 4.625 10.153 -5.122 1.00 5.43 N ATOM 88 CA ASP A 6 6.031 9.813 -4.901 1.00 5.01 C ATOM 89 C ASP A 6 6.510 10.280 -3.527 1.00 4.26 C ATOM 90 O ASP A 6 6.479 11.471 -3.217 1.00 4.66 O ATOM 91 CB ASP A 6 6.908 10.427 -5.995 1.00 5.54 C ATOM 92 CG ASP A 6 8.385 10.176 -5.761 1.00 5.91 C ATOM 93 OD1 ASP A 6 8.871 9.090 -6.142 1.00 6.35 O ATOM 94 OD2 ASP A 6 9.055 11.064 -5.194 1.00 6.08 O ATOM 0 H ASP A 6 4.014 9.346 -5.252 1.00 5.43 H new ATOM 0 HA ASP A 6 6.117 8.727 -4.940 1.00 5.01 H new ATOM 0 HB2 ASP A 6 6.621 10.014 -6.962 1.00 5.54 H new ATOM 0 HB3 ASP A 6 6.728 11.501 -6.041 1.00 5.54 H new ATOM 99 N GLU A 7 6.962 9.333 -2.711 1.00 3.45 N ATOM 100 CA GLU A 7 7.455 9.645 -1.372 1.00 3.22 C ATOM 101 C GLU A 7 8.578 8.690 -0.986 1.00 2.97 C ATOM 102 O GLU A 7 9.756 9.009 -1.142 1.00 3.71 O ATOM 103 CB GLU A 7 6.321 9.565 -0.345 1.00 3.63 C ATOM 104 CG GLU A 7 5.226 10.597 -0.560 1.00 4.33 C ATOM 105 CD GLU A 7 4.140 10.526 0.496 1.00 5.14 C ATOM 106 OE1 GLU A 7 3.164 9.772 0.294 1.00 5.53 O ATOM 107 OE2 GLU A 7 4.266 11.224 1.524 1.00 5.70 O ATOM 0 H GLU A 7 6.997 8.343 -2.953 1.00 3.45 H new ATOM 0 HA GLU A 7 7.844 10.663 -1.380 1.00 3.22 H new ATOM 0 HB2 GLU A 7 5.881 8.569 -0.381 1.00 3.63 H new ATOM 0 HB3 GLU A 7 6.738 9.694 0.654 1.00 3.63 H new ATOM 0 HG2 GLU A 7 5.666 11.594 -0.556 1.00 4.33 H new ATOM 0 HG3 GLU A 7 4.781 10.449 -1.544 1.00 4.33 H new ATOM 114 N SER A 8 8.204 7.520 -0.481 1.00 2.36 N ATOM 115 CA SER A 8 9.179 6.511 -0.092 1.00 2.62 C ATOM 116 C SER A 8 9.418 5.549 -1.248 1.00 2.63 C ATOM 117 O SER A 8 10.360 4.757 -1.232 1.00 3.28 O ATOM 118 CB SER A 8 8.693 5.739 1.137 1.00 2.95 C ATOM 119 OG SER A 8 8.494 6.606 2.239 1.00 3.33 O ATOM 0 H SER A 8 7.232 7.248 -0.332 1.00 2.36 H new ATOM 0 HA SER A 8 10.115 7.010 0.160 1.00 2.62 H new ATOM 0 HB2 SER A 8 7.761 5.225 0.902 1.00 2.95 H new ATOM 0 HB3 SER A 8 9.422 4.973 1.400 1.00 2.95 H new ATOM 0 HG SER A 8 8.182 6.088 3.010 1.00 3.33 H new ATOM 125 N THR A 9 8.544 5.629 -2.251 1.00 2.59 N ATOM 126 CA THR A 9 8.636 4.780 -3.433 1.00 3.39 C ATOM 127 C THR A 9 8.540 3.301 -3.054 1.00 3.10 C ATOM 128 O THR A 9 8.779 2.418 -3.878 1.00 3.89 O ATOM 129 CB THR A 9 9.950 5.036 -4.199 1.00 4.51 C ATOM 130 OG1 THR A 9 10.209 6.444 -4.263 1.00 5.10 O ATOM 131 CG2 THR A 9 9.882 4.472 -5.612 1.00 5.26 C ATOM 0 H THR A 9 7.759 6.280 -2.265 1.00 2.59 H new ATOM 0 HA THR A 9 7.797 5.032 -4.082 1.00 3.39 H new ATOM 0 HB THR A 9 10.756 4.534 -3.663 1.00 4.51 H new ATOM 0 HG1 THR A 9 11.045 6.601 -4.749 1.00 5.10 H new ATOM 0 HG21 THR A 9 10.822 4.668 -6.127 1.00 5.26 H new ATOM 0 HG22 THR A 9 9.710 3.397 -5.567 1.00 5.26 H new ATOM 0 HG23 THR A 9 9.065 4.948 -6.155 1.00 5.26 H new ATOM 139 N SER A 10 8.180 3.041 -1.802 1.00 2.28 N ATOM 140 CA SER A 10 8.047 1.676 -1.307 1.00 2.28 C ATOM 141 C SER A 10 7.069 1.619 -0.140 1.00 1.71 C ATOM 142 O SER A 10 6.817 0.553 0.421 1.00 2.23 O ATOM 143 CB SER A 10 9.409 1.129 -0.873 1.00 2.92 C ATOM 144 OG SER A 10 10.307 1.065 -1.967 1.00 3.45 O ATOM 0 H SER A 10 7.974 3.761 -1.109 1.00 2.28 H new ATOM 0 HA SER A 10 7.660 1.058 -2.117 1.00 2.28 H new ATOM 0 HB2 SER A 10 9.827 1.764 -0.092 1.00 2.92 H new ATOM 0 HB3 SER A 10 9.285 0.135 -0.443 1.00 2.92 H new ATOM 0 HG SER A 10 10.898 0.291 -1.860 1.00 3.45 H new ATOM 150 N GLU A 11 6.524 2.777 0.222 1.00 1.42 N ATOM 151 CA GLU A 11 5.570 2.867 1.321 1.00 2.28 C ATOM 152 C GLU A 11 4.368 1.975 1.070 1.00 2.62 C ATOM 153 O GLU A 11 4.152 0.985 1.766 1.00 3.53 O ATOM 154 CB GLU A 11 5.113 4.314 1.510 1.00 3.16 C ATOM 155 CG GLU A 11 4.231 4.519 2.732 1.00 4.08 C ATOM 156 CD GLU A 11 3.734 5.947 2.862 1.00 4.88 C ATOM 157 OE1 GLU A 11 4.480 6.789 3.402 1.00 5.13 O ATOM 158 OE2 GLU A 11 2.599 6.222 2.421 1.00 5.55 O ATOM 0 H GLU A 11 6.728 3.668 -0.232 1.00 1.42 H new ATOM 0 HA GLU A 11 6.068 2.528 2.229 1.00 2.28 H new ATOM 0 HB2 GLU A 11 5.990 4.955 1.594 1.00 3.16 H new ATOM 0 HB3 GLU A 11 4.568 4.633 0.621 1.00 3.16 H new ATOM 0 HG2 GLU A 11 3.376 3.845 2.675 1.00 4.08 H new ATOM 0 HG3 GLU A 11 4.790 4.250 3.628 1.00 4.08 H new HETATM 165 N SEP A 12 3.593 2.340 0.068 1.00 2.45 N HETATM 166 CA SEP A 12 2.401 1.587 -0.301 1.00 3.26 C HETATM 167 CB SEP A 12 1.306 2.540 -0.783 1.00 4.22 C HETATM 168 OG SEP A 12 0.120 1.837 -1.111 1.00 4.96 O HETATM 169 C SEP A 12 2.721 0.564 -1.387 1.00 3.29 C HETATM 170 O SEP A 12 1.838 0.133 -2.129 1.00 4.19 O HETATM 171 P SEP A 12 -0.469 2.418 -2.491 1.00 5.87 P HETATM 172 O1P SEP A 12 -0.551 4.024 -2.390 1.00 6.41 O HETATM 173 O2P SEP A 12 0.599 2.159 -3.667 1.00 6.24 O HETATM 174 O3P SEP A 12 -1.746 1.539 -2.926 1.00 6.47 O HETATM 0 HB3 SEP A 12 1.093 3.275 -0.007 1.00 4.22 H new HETATM 0 HB2 SEP A 12 1.658 3.091 -1.655 1.00 4.22 H new HETATM 0 HA SEP A 12 2.046 1.053 0.580 1.00 3.26 H new HETATM 0 H SEP A 12 3.601 3.356 -0.017 1.00 2.45 H new ATOM 179 N PHE A 13 3.989 0.175 -1.471 1.00 2.48 N ATOM 180 CA PHE A 13 4.425 -0.798 -2.468 1.00 2.60 C ATOM 181 C PHE A 13 5.552 -1.666 -1.913 1.00 2.06 C ATOM 182 O PHE A 13 5.649 -1.868 -0.702 1.00 2.38 O ATOM 183 CB PHE A 13 4.887 -0.074 -3.736 1.00 3.45 C ATOM 184 CG PHE A 13 4.509 -0.780 -5.008 1.00 4.04 C ATOM 185 CD1 PHE A 13 3.177 -0.935 -5.360 1.00 4.44 C ATOM 186 CD2 PHE A 13 5.485 -1.291 -5.849 1.00 4.66 C ATOM 187 CE1 PHE A 13 2.826 -1.584 -6.528 1.00 5.33 C ATOM 188 CE2 PHE A 13 5.139 -1.942 -7.018 1.00 5.49 C ATOM 189 CZ PHE A 13 3.811 -2.082 -7.363 1.00 5.79 C ATOM 0 H PHE A 13 4.732 0.518 -0.862 1.00 2.48 H new ATOM 0 HA PHE A 13 3.584 -1.446 -2.716 1.00 2.60 H new ATOM 0 HB2 PHE A 13 4.460 0.929 -3.747 1.00 3.45 H new ATOM 0 HB3 PHE A 13 5.970 0.041 -3.703 1.00 3.45 H new ATOM 0 HD1 PHE A 13 2.405 -0.544 -4.714 1.00 4.44 H new ATOM 0 HD2 PHE A 13 6.527 -1.179 -5.588 1.00 4.66 H new ATOM 0 HE1 PHE A 13 1.785 -1.703 -6.789 1.00 5.33 H new ATOM 0 HE2 PHE A 13 5.909 -2.341 -7.662 1.00 5.49 H new ATOM 0 HZ PHE A 13 3.540 -2.579 -8.283 1.00 5.79 H new ATOM 199 N GLU A 14 6.395 -2.185 -2.806 1.00 2.04 N ATOM 200 CA GLU A 14 7.515 -3.034 -2.407 1.00 2.10 C ATOM 201 C GLU A 14 7.007 -4.313 -1.747 1.00 2.18 C ATOM 202 O GLU A 14 7.775 -5.067 -1.149 1.00 2.76 O ATOM 203 CB GLU A 14 8.441 -2.274 -1.453 1.00 2.40 C ATOM 204 CG GLU A 14 9.796 -2.935 -1.253 1.00 3.05 C ATOM 205 CD GLU A 14 10.695 -2.150 -0.318 1.00 3.61 C ATOM 206 OE1 GLU A 14 10.526 -2.275 0.913 1.00 4.14 O ATOM 207 OE2 GLU A 14 11.570 -1.410 -0.818 1.00 3.89 O ATOM 0 H GLU A 14 6.322 -2.031 -3.812 1.00 2.04 H new ATOM 0 HA GLU A 14 8.079 -3.307 -3.299 1.00 2.10 H new ATOM 0 HB2 GLU A 14 8.593 -1.265 -1.837 1.00 2.40 H new ATOM 0 HB3 GLU A 14 7.949 -2.176 -0.485 1.00 2.40 H new ATOM 0 HG2 GLU A 14 9.651 -3.939 -0.854 1.00 3.05 H new ATOM 0 HG3 GLU A 14 10.289 -3.044 -2.219 1.00 3.05 H new ATOM 214 N SER A 15 5.705 -4.557 -1.870 1.00 2.07 N ATOM 215 CA SER A 15 5.091 -5.744 -1.285 1.00 2.41 C ATOM 216 C SER A 15 4.568 -6.684 -2.366 1.00 1.74 C ATOM 217 O SER A 15 4.410 -6.293 -3.522 1.00 1.50 O ATOM 218 CB SER A 15 3.947 -5.344 -0.352 1.00 3.26 C ATOM 219 OG SER A 15 2.943 -4.630 -1.052 1.00 3.94 O ATOM 0 H SER A 15 5.056 -3.949 -2.369 1.00 2.07 H new ATOM 0 HA SER A 15 5.857 -6.268 -0.714 1.00 2.41 H new ATOM 0 HB2 SER A 15 3.514 -6.236 0.101 1.00 3.26 H new ATOM 0 HB3 SER A 15 4.334 -4.730 0.461 1.00 3.26 H new ATOM 0 HG SER A 15 2.841 -3.738 -0.658 1.00 3.94 H new ATOM 225 N ILE A 16 4.299 -7.927 -1.977 1.00 1.74 N ATOM 226 CA ILE A 16 3.786 -8.928 -2.905 1.00 1.55 C ATOM 227 C ILE A 16 2.394 -8.543 -3.392 1.00 1.46 C ATOM 228 O ILE A 16 2.168 -8.375 -4.591 1.00 1.88 O ATOM 229 CB ILE A 16 3.722 -10.320 -2.246 1.00 1.91 C ATOM 230 CG1 ILE A 16 5.092 -10.699 -1.678 1.00 2.50 C ATOM 231 CG2 ILE A 16 3.252 -11.364 -3.251 1.00 2.50 C ATOM 232 CD1 ILE A 16 5.068 -11.935 -0.807 1.00 2.80 C ATOM 0 H ILE A 16 4.428 -8.265 -1.023 1.00 1.74 H new ATOM 0 HA ILE A 16 4.472 -8.969 -3.751 1.00 1.55 H new ATOM 0 HB ILE A 16 3.004 -10.286 -1.427 1.00 1.91 H new ATOM 0 HG12 ILE A 16 5.786 -10.860 -2.503 1.00 2.50 H new ATOM 0 HG13 ILE A 16 5.478 -9.862 -1.096 1.00 2.50 H new ATOM 0 HG21 ILE A 16 3.213 -12.341 -2.769 1.00 2.50 H new ATOM 0 HG22 ILE A 16 2.259 -11.098 -3.614 1.00 2.50 H new ATOM 0 HG23 ILE A 16 3.947 -11.401 -4.090 1.00 2.50 H new ATOM 0 HD11 ILE A 16 6.074 -12.142 -0.441 1.00 2.80 H new ATOM 0 HD12 ILE A 16 4.400 -11.771 0.039 1.00 2.80 H new ATOM 0 HD13 ILE A 16 4.713 -12.784 -1.390 1.00 2.80 H new ATOM 244 N ALA A 17 1.468 -8.407 -2.448 1.00 1.37 N ATOM 245 CA ALA A 17 0.094 -8.034 -2.760 1.00 1.86 C ATOM 246 C ALA A 17 -0.547 -9.016 -3.733 1.00 1.46 C ATOM 247 O ALA A 17 -0.547 -8.795 -4.945 1.00 1.81 O ATOM 248 CB ALA A 17 0.045 -6.620 -3.314 1.00 2.89 C ATOM 0 H ALA A 17 1.647 -8.551 -1.454 1.00 1.37 H new ATOM 0 HA ALA A 17 -0.481 -8.069 -1.834 1.00 1.86 H new ATOM 0 HB1 ALA A 17 -0.987 -6.354 -3.543 1.00 2.89 H new ATOM 0 HB2 ALA A 17 0.443 -5.925 -2.574 1.00 2.89 H new ATOM 0 HB3 ALA A 17 0.644 -6.564 -4.223 1.00 2.89 H new ATOM 254 N ASP A 18 -1.088 -10.100 -3.188 1.00 1.71 N ATOM 255 CA ASP A 18 -1.741 -11.126 -3.993 1.00 1.87 C ATOM 256 C ASP A 18 -2.325 -12.210 -3.096 1.00 1.91 C ATOM 257 O ASP A 18 -2.818 -13.233 -3.574 1.00 2.38 O ATOM 258 CB ASP A 18 -0.751 -11.743 -4.987 1.00 2.38 C ATOM 259 CG ASP A 18 -1.431 -12.639 -6.004 1.00 3.21 C ATOM 260 OD1 ASP A 18 -1.953 -12.109 -7.007 1.00 3.72 O ATOM 261 OD2 ASP A 18 -1.444 -13.870 -5.795 1.00 3.80 O ATOM 0 H ASP A 18 -1.087 -10.292 -2.186 1.00 1.71 H new ATOM 0 HA ASP A 18 -2.550 -10.658 -4.554 1.00 1.87 H new ATOM 0 HB2 ASP A 18 -0.220 -10.946 -5.507 1.00 2.38 H new ATOM 0 HB3 ASP A 18 -0.005 -12.320 -4.441 1.00 2.38 H new ATOM 266 N ASN A 19 -2.270 -11.972 -1.792 1.00 1.61 N ATOM 267 CA ASN A 19 -2.783 -12.921 -0.819 1.00 1.80 C ATOM 268 C ASN A 19 -2.984 -12.265 0.545 1.00 1.58 C ATOM 269 O ASN A 19 -3.644 -12.827 1.420 1.00 1.87 O ATOM 270 CB ASN A 19 -1.818 -14.095 -0.689 1.00 2.11 C ATOM 271 CG ASN A 19 -0.449 -13.664 -0.202 1.00 1.90 C ATOM 272 OD1 ASN A 19 -0.176 -13.661 0.998 1.00 2.18 O ATOM 273 ND2 ASN A 19 0.420 -13.293 -1.135 1.00 2.02 N ATOM 0 H ASN A 19 -1.873 -11.125 -1.385 1.00 1.61 H new ATOM 0 HA ASN A 19 -3.752 -13.276 -1.169 1.00 1.80 H new ATOM 0 HB2 ASN A 19 -2.233 -14.828 0.003 1.00 2.11 H new ATOM 0 HB3 ASN A 19 -1.718 -14.589 -1.655 1.00 2.11 H new ATOM 0 HD21 ASN A 19 1.357 -12.990 -0.868 1.00 2.02 H new ATOM 0 HD22 ASN A 19 0.151 -13.311 -2.119 1.00 2.02 H new ATOM 280 N ASN A 20 -2.413 -11.076 0.725 1.00 1.29 N ATOM 281 CA ASN A 20 -2.529 -10.359 1.986 1.00 1.36 C ATOM 282 C ASN A 20 -2.182 -8.884 1.809 1.00 1.25 C ATOM 283 O ASN A 20 -3.017 -8.011 2.042 1.00 1.53 O ATOM 284 CB ASN A 20 -1.605 -10.987 3.027 1.00 1.61 C ATOM 285 CG ASN A 20 -1.529 -10.167 4.296 1.00 1.93 C ATOM 286 OD1 ASN A 20 -0.752 -9.093 4.254 1.00 2.53 O flip ATOM 287 ND2 ASN A 20 -2.173 -10.485 5.297 1.00 2.02 N flip ATOM 0 H ASN A 20 -1.867 -10.592 0.013 1.00 1.29 H new ATOM 0 HA ASN A 20 -3.562 -10.430 2.327 1.00 1.36 H new ATOM 0 HB2 ASN A 20 -1.959 -11.990 3.266 1.00 1.61 H new ATOM 0 HB3 ASN A 20 -0.605 -11.094 2.605 1.00 1.61 H new ATOM 0 HD21 ASN A 20 -2.758 -11.321 5.283 1.00 2.02 H new ATOM 0 HD22 ASN A 20 -2.121 -9.913 6.140 1.00 2.02 H new ATOM 294 N ASP A 21 -0.939 -8.617 1.407 1.00 1.13 N ATOM 295 CA ASP A 21 -0.471 -7.251 1.192 1.00 1.25 C ATOM 296 C ASP A 21 -1.454 -6.477 0.324 1.00 1.18 C ATOM 297 O ASP A 21 -1.507 -5.248 0.374 1.00 1.35 O ATOM 298 CB ASP A 21 0.915 -7.257 0.548 1.00 1.55 C ATOM 299 CG ASP A 21 1.939 -8.001 1.384 1.00 2.32 C ATOM 300 OD1 ASP A 21 2.027 -9.240 1.250 1.00 2.65 O ATOM 301 OD2 ASP A 21 2.653 -7.345 2.172 1.00 2.98 O ATOM 0 H ASP A 21 -0.237 -9.334 1.224 1.00 1.13 H new ATOM 0 HA ASP A 21 -0.403 -6.756 2.161 1.00 1.25 H new ATOM 0 HB2 ASP A 21 0.852 -7.717 -0.438 1.00 1.55 H new ATOM 0 HB3 ASP A 21 1.248 -6.230 0.400 1.00 1.55 H new ATOM 306 N ASP A 22 -2.232 -7.201 -0.470 1.00 1.15 N ATOM 307 CA ASP A 22 -3.235 -6.586 -1.324 1.00 1.37 C ATOM 308 C ASP A 22 -4.437 -6.159 -0.487 1.00 1.28 C ATOM 309 O ASP A 22 -5.566 -6.104 -0.976 1.00 1.60 O ATOM 310 CB ASP A 22 -3.671 -7.576 -2.401 1.00 1.75 C ATOM 311 CG ASP A 22 -4.186 -6.883 -3.648 1.00 2.48 C ATOM 312 OD1 ASP A 22 -5.388 -6.546 -3.686 1.00 3.05 O ATOM 313 OD2 ASP A 22 -3.388 -6.681 -4.586 1.00 2.91 O ATOM 0 H ASP A 22 -2.186 -8.218 -0.539 1.00 1.15 H new ATOM 0 HA ASP A 22 -2.808 -5.705 -1.803 1.00 1.37 H new ATOM 0 HB2 ASP A 22 -2.829 -8.215 -2.665 1.00 1.75 H new ATOM 0 HB3 ASP A 22 -4.450 -8.224 -2.001 1.00 1.75 H new ATOM 318 N SER A 23 -4.175 -5.848 0.780 1.00 1.06 N ATOM 319 CA SER A 23 -5.213 -5.433 1.708 1.00 1.28 C ATOM 320 C SER A 23 -4.666 -4.401 2.684 1.00 1.19 C ATOM 321 O SER A 23 -5.327 -3.406 2.982 1.00 1.48 O ATOM 322 CB SER A 23 -5.751 -6.640 2.479 1.00 1.69 C ATOM 323 OG SER A 23 -6.967 -6.324 3.135 1.00 1.83 O ATOM 0 H SER A 23 -3.240 -5.878 1.187 1.00 1.06 H new ATOM 0 HA SER A 23 -6.027 -4.986 1.137 1.00 1.28 H new ATOM 0 HB2 SER A 23 -5.909 -7.473 1.793 1.00 1.69 H new ATOM 0 HB3 SER A 23 -5.013 -6.966 3.212 1.00 1.69 H new ATOM 0 HG SER A 23 -7.292 -7.112 3.619 1.00 1.83 H new ATOM 329 N TYR A 24 -3.455 -4.641 3.189 1.00 1.12 N ATOM 330 CA TYR A 24 -2.841 -3.717 4.131 1.00 1.37 C ATOM 331 C TYR A 24 -1.685 -2.953 3.483 1.00 1.32 C ATOM 332 O TYR A 24 -0.887 -2.310 4.167 1.00 1.59 O ATOM 333 CB TYR A 24 -2.387 -4.469 5.389 1.00 1.87 C ATOM 334 CG TYR A 24 -0.956 -4.964 5.371 1.00 1.89 C ATOM 335 CD1 TYR A 24 -0.576 -6.032 4.572 1.00 2.33 C ATOM 336 CD2 TYR A 24 0.009 -4.367 6.172 1.00 2.07 C ATOM 337 CE1 TYR A 24 0.729 -6.491 4.568 1.00 2.56 C ATOM 338 CE2 TYR A 24 1.314 -4.819 6.176 1.00 2.53 C ATOM 339 CZ TYR A 24 1.669 -5.882 5.373 1.00 2.61 C ATOM 340 OH TYR A 24 2.968 -6.336 5.375 1.00 3.15 O ATOM 0 H TYR A 24 -2.889 -5.459 2.962 1.00 1.12 H new ATOM 0 HA TYR A 24 -3.585 -2.978 4.428 1.00 1.37 H new ATOM 0 HB2 TYR A 24 -2.515 -3.813 6.250 1.00 1.87 H new ATOM 0 HB3 TYR A 24 -3.047 -5.324 5.538 1.00 1.87 H new ATOM 0 HD1 TYR A 24 -1.310 -6.513 3.943 1.00 2.33 H new ATOM 0 HD2 TYR A 24 -0.266 -3.535 6.803 1.00 2.07 H new ATOM 0 HE1 TYR A 24 1.010 -7.322 3.938 1.00 2.56 H new ATOM 0 HE2 TYR A 24 2.052 -4.343 6.804 1.00 2.53 H new ATOM 0 HH TYR A 24 3.502 -5.797 5.996 1.00 3.15 H new ATOM 350 N PHE A 25 -1.618 -3.013 2.154 1.00 1.15 N ATOM 351 CA PHE A 25 -0.572 -2.316 1.407 1.00 1.31 C ATOM 352 C PHE A 25 -1.123 -1.706 0.117 1.00 1.30 C ATOM 353 O PHE A 25 -0.729 -0.606 -0.273 1.00 1.54 O ATOM 354 CB PHE A 25 0.585 -3.265 1.076 1.00 1.50 C ATOM 355 CG PHE A 25 1.800 -3.080 1.947 1.00 2.50 C ATOM 356 CD1 PHE A 25 2.316 -1.816 2.190 1.00 3.02 C ATOM 357 CD2 PHE A 25 2.430 -4.174 2.517 1.00 3.40 C ATOM 358 CE1 PHE A 25 3.434 -1.649 2.986 1.00 4.06 C ATOM 359 CE2 PHE A 25 3.550 -4.012 3.312 1.00 4.43 C ATOM 360 CZ PHE A 25 4.052 -2.748 3.547 1.00 4.66 C ATOM 0 H PHE A 25 -2.274 -3.536 1.573 1.00 1.15 H new ATOM 0 HA PHE A 25 -0.201 -1.510 2.041 1.00 1.31 H new ATOM 0 HB2 PHE A 25 0.236 -4.293 1.171 1.00 1.50 H new ATOM 0 HB3 PHE A 25 0.872 -3.121 0.034 1.00 1.50 H new ATOM 0 HD1 PHE A 25 1.839 -0.952 1.752 1.00 3.02 H new ATOM 0 HD2 PHE A 25 2.042 -5.166 2.338 1.00 3.40 H new ATOM 0 HE1 PHE A 25 3.824 -0.658 3.169 1.00 4.06 H new ATOM 0 HE2 PHE A 25 4.032 -4.874 3.749 1.00 4.43 H new ATOM 0 HZ PHE A 25 4.926 -2.619 4.168 1.00 4.66 H new ATOM 370 N GLN A 26 -2.034 -2.420 -0.543 1.00 1.20 N ATOM 371 CA GLN A 26 -2.623 -1.940 -1.792 1.00 1.44 C ATOM 372 C GLN A 26 -4.024 -1.370 -1.578 1.00 1.38 C ATOM 373 O GLN A 26 -4.548 -0.661 -2.437 1.00 1.69 O ATOM 374 CB GLN A 26 -2.683 -3.069 -2.824 1.00 1.78 C ATOM 375 CG GLN A 26 -1.318 -3.521 -3.314 1.00 2.32 C ATOM 376 CD GLN A 26 -0.585 -2.439 -4.080 1.00 2.63 C ATOM 377 OE1 GLN A 26 0.194 -1.636 -3.367 1.00 2.84 O flip ATOM 378 NE2 GLN A 26 -0.719 -2.325 -5.299 1.00 3.30 N flip ATOM 0 H GLN A 26 -2.379 -3.329 -0.235 1.00 1.20 H new ATOM 0 HA GLN A 26 -1.983 -1.139 -2.162 1.00 1.44 H new ATOM 0 HB2 GLN A 26 -3.203 -3.921 -2.387 1.00 1.78 H new ATOM 0 HB3 GLN A 26 -3.274 -2.738 -3.678 1.00 1.78 H new ATOM 0 HG2 GLN A 26 -0.714 -3.829 -2.461 1.00 2.32 H new ATOM 0 HG3 GLN A 26 -1.437 -4.396 -3.953 1.00 2.32 H new ATOM 0 HE21 GLN A 26 -1.329 -2.965 -5.807 1.00 3.30 H new ATOM 0 HE22 GLN A 26 -0.220 -1.590 -5.800 1.00 3.30 H new ATOM 387 N ARG A 27 -4.629 -1.680 -0.435 1.00 1.20 N ATOM 388 CA ARG A 27 -5.969 -1.193 -0.136 1.00 1.45 C ATOM 389 C ARG A 27 -5.930 -0.056 0.878 1.00 1.35 C ATOM 390 O ARG A 27 -6.196 -0.251 2.064 1.00 1.64 O ATOM 391 CB ARG A 27 -6.859 -2.329 0.377 1.00 2.15 C ATOM 392 CG ARG A 27 -7.205 -3.359 -0.686 1.00 3.08 C ATOM 393 CD ARG A 27 -8.261 -4.334 -0.191 1.00 3.84 C ATOM 394 NE ARG A 27 -8.642 -5.298 -1.221 1.00 4.47 N ATOM 395 CZ ARG A 27 -9.817 -5.922 -1.247 1.00 5.31 C ATOM 396 NH1 ARG A 27 -10.720 -5.686 -0.304 1.00 5.62 N ATOM 397 NH2 ARG A 27 -10.090 -6.784 -2.217 1.00 6.11 N ATOM 0 H ARG A 27 -4.215 -2.262 0.294 1.00 1.20 H new ATOM 0 HA ARG A 27 -6.394 -0.808 -1.063 1.00 1.45 H new ATOM 0 HB2 ARG A 27 -6.355 -2.829 1.205 1.00 2.15 H new ATOM 0 HB3 ARG A 27 -7.781 -1.905 0.774 1.00 2.15 H new ATOM 0 HG2 ARG A 27 -7.566 -2.853 -1.581 1.00 3.08 H new ATOM 0 HG3 ARG A 27 -6.306 -3.907 -0.970 1.00 3.08 H new ATOM 0 HD2 ARG A 27 -7.882 -4.866 0.681 1.00 3.84 H new ATOM 0 HD3 ARG A 27 -9.143 -3.780 0.131 1.00 3.84 H new ATOM 0 HE ARG A 27 -7.970 -5.504 -1.961 1.00 4.47 H new ATOM 0 HH11 ARG A 27 -10.515 -5.024 0.444 1.00 5.62 H new ATOM 0 HH12 ARG A 27 -11.619 -6.166 -0.328 1.00 5.62 H new ATOM 0 HH21 ARG A 27 -9.399 -6.969 -2.944 1.00 6.11 H new ATOM 0 HH22 ARG A 27 -10.991 -7.262 -2.236 1.00 6.11 H new ATOM 411 N LYS A 28 -5.579 1.130 0.397 1.00 1.90 N ATOM 412 CA LYS A 28 -5.516 2.321 1.240 1.00 2.55 C ATOM 413 C LYS A 28 -6.498 3.388 0.753 1.00 3.14 C ATOM 414 O LYS A 28 -6.101 4.349 0.093 1.00 3.92 O ATOM 415 CB LYS A 28 -4.097 2.896 1.255 1.00 3.38 C ATOM 416 CG LYS A 28 -3.238 2.389 2.400 1.00 3.76 C ATOM 417 CD LYS A 28 -2.864 0.931 2.214 1.00 3.80 C ATOM 418 CE LYS A 28 -1.805 0.500 3.213 1.00 4.73 C ATOM 419 NZ LYS A 28 -2.272 0.647 4.619 1.00 5.48 N ATOM 0 H LYS A 28 -5.332 1.295 -0.579 1.00 1.90 H new ATOM 0 HA LYS A 28 -5.792 2.027 2.252 1.00 2.55 H new ATOM 0 HB2 LYS A 28 -3.608 2.653 0.312 1.00 3.38 H new ATOM 0 HB3 LYS A 28 -4.157 3.983 1.313 1.00 3.38 H new ATOM 0 HG2 LYS A 28 -2.332 2.991 2.471 1.00 3.76 H new ATOM 0 HG3 LYS A 28 -3.776 2.510 3.340 1.00 3.76 H new ATOM 0 HD2 LYS A 28 -3.751 0.308 2.330 1.00 3.80 H new ATOM 0 HD3 LYS A 28 -2.495 0.775 1.200 1.00 3.80 H new ATOM 0 HE2 LYS A 28 -1.534 -0.539 3.028 1.00 4.73 H new ATOM 0 HE3 LYS A 28 -0.904 1.096 3.066 1.00 4.73 H new ATOM 0 HZ1 LYS A 28 -1.561 0.248 5.265 1.00 5.48 H new ATOM 0 HZ2 LYS A 28 -2.410 1.655 4.835 1.00 5.48 H new ATOM 0 HZ3 LYS A 28 -3.172 0.141 4.741 1.00 5.48 H new ATOM 433 N PRO A 29 -7.799 3.229 1.060 1.00 3.31 N ATOM 434 CA PRO A 29 -8.833 4.184 0.653 1.00 4.29 C ATOM 435 C PRO A 29 -8.802 5.454 1.495 1.00 4.92 C ATOM 436 O PRO A 29 -9.177 6.530 1.029 1.00 5.65 O ATOM 437 CB PRO A 29 -10.151 3.426 0.887 1.00 4.65 C ATOM 438 CG PRO A 29 -9.760 2.025 1.238 1.00 4.03 C ATOM 439 CD PRO A 29 -8.378 2.111 1.813 1.00 3.18 C ATOM 0 HA PRO A 29 -8.696 4.511 -0.378 1.00 4.29 H new ATOM 0 HB2 PRO A 29 -10.728 3.884 1.691 1.00 4.65 H new ATOM 0 HB3 PRO A 29 -10.777 3.445 -0.005 1.00 4.65 H new ATOM 0 HG2 PRO A 29 -10.456 1.595 1.958 1.00 4.03 H new ATOM 0 HG3 PRO A 29 -9.776 1.383 0.357 1.00 4.03 H new ATOM 0 HD2 PRO A 29 -8.394 2.307 2.885 1.00 3.18 H new ATOM 0 HD3 PRO A 29 -7.818 1.188 1.666 1.00 3.18 H new ATOM 447 N LYS A 30 -8.351 5.318 2.737 1.00 4.89 N ATOM 448 CA LYS A 30 -8.271 6.449 3.653 1.00 5.64 C ATOM 449 C LYS A 30 -6.867 7.045 3.659 1.00 6.03 C ATOM 450 O LYS A 30 -5.924 6.439 3.151 1.00 5.94 O ATOM 451 CB LYS A 30 -8.665 6.015 5.067 1.00 5.67 C ATOM 452 CG LYS A 30 -7.850 4.844 5.599 1.00 5.27 C ATOM 453 CD LYS A 30 -8.285 4.446 7.000 1.00 5.97 C ATOM 454 CE LYS A 30 -9.687 3.858 7.008 1.00 6.30 C ATOM 455 NZ LYS A 30 -10.089 3.398 8.367 1.00 6.82 N ATOM 0 H LYS A 30 -8.034 4.433 3.133 1.00 4.89 H new ATOM 0 HA LYS A 30 -8.967 7.215 3.310 1.00 5.64 H new ATOM 0 HB2 LYS A 30 -8.550 6.863 5.743 1.00 5.67 H new ATOM 0 HB3 LYS A 30 -9.721 5.744 5.073 1.00 5.67 H new ATOM 0 HG2 LYS A 30 -7.958 3.991 4.929 1.00 5.27 H new ATOM 0 HG3 LYS A 30 -6.793 5.111 5.608 1.00 5.27 H new ATOM 0 HD2 LYS A 30 -7.583 3.718 7.406 1.00 5.97 H new ATOM 0 HD3 LYS A 30 -8.253 5.318 7.653 1.00 5.97 H new ATOM 0 HE2 LYS A 30 -10.396 4.606 6.653 1.00 6.30 H new ATOM 0 HE3 LYS A 30 -9.733 3.020 6.313 1.00 6.30 H new ATOM 0 HZ1 LYS A 30 -11.051 3.004 8.330 1.00 6.82 H new ATOM 0 HZ2 LYS A 30 -9.427 2.666 8.696 1.00 6.82 H new ATOM 0 HZ3 LYS A 30 -10.070 4.203 9.026 1.00 6.82 H new ATOM 469 N LEU A 31 -6.736 8.236 4.236 1.00 6.79 N ATOM 470 CA LEU A 31 -5.446 8.914 4.307 1.00 7.55 C ATOM 471 C LEU A 31 -5.167 9.415 5.721 1.00 7.97 C ATOM 472 O LEU A 31 -5.836 10.325 6.208 1.00 8.16 O ATOM 473 CB LEU A 31 -5.401 10.085 3.321 1.00 8.52 C ATOM 474 CG LEU A 31 -5.566 9.707 1.848 1.00 8.67 C ATOM 475 CD1 LEU A 31 -5.598 10.958 0.981 1.00 9.40 C ATOM 476 CD2 LEU A 31 -4.445 8.779 1.403 1.00 9.08 C ATOM 0 H LEU A 31 -7.507 8.751 4.661 1.00 6.79 H new ATOM 0 HA LEU A 31 -4.674 8.193 4.038 1.00 7.55 H new ATOM 0 HB2 LEU A 31 -6.186 10.793 3.587 1.00 8.52 H new ATOM 0 HB3 LEU A 31 -4.450 10.603 3.442 1.00 8.52 H new ATOM 0 HG LEU A 31 -6.513 9.179 1.732 1.00 8.67 H new ATOM 0 HD11 LEU A 31 -5.716 10.673 -0.065 1.00 9.40 H new ATOM 0 HD12 LEU A 31 -6.435 11.588 1.282 1.00 9.40 H new ATOM 0 HD13 LEU A 31 -4.666 11.510 1.104 1.00 9.40 H new ATOM 0 HD21 LEU A 31 -4.581 8.522 0.352 1.00 9.08 H new ATOM 0 HD22 LEU A 31 -3.485 9.279 1.533 1.00 9.08 H new ATOM 0 HD23 LEU A 31 -4.465 7.870 2.004 1.00 9.08 H new ATOM 488 N THR A 32 -4.173 8.809 6.368 1.00 8.36 N ATOM 489 CA THR A 32 -3.782 9.184 7.726 1.00 9.01 C ATOM 490 C THR A 32 -4.980 9.222 8.672 1.00 9.03 C ATOM 491 O THR A 32 -4.949 9.903 9.698 1.00 9.14 O ATOM 492 CB THR A 32 -3.075 10.554 7.749 1.00 9.92 C ATOM 493 OG1 THR A 32 -4.008 11.598 7.448 1.00 10.12 O ATOM 494 CG2 THR A 32 -1.932 10.586 6.746 1.00 10.36 C ATOM 0 H THR A 32 -3.620 8.050 5.970 1.00 8.36 H new ATOM 0 HA THR A 32 -3.089 8.416 8.070 1.00 9.01 H new ATOM 0 HB THR A 32 -2.670 10.711 8.749 1.00 9.92 H new ATOM 0 HG1 THR A 32 -4.897 11.211 7.306 1.00 10.12 H new ATOM 0 HG21 THR A 32 -1.447 11.561 6.778 1.00 10.36 H new ATOM 0 HG22 THR A 32 -1.207 9.811 6.996 1.00 10.36 H new ATOM 0 HG23 THR A 32 -2.322 10.408 5.744 1.00 10.36 H new ATOM 502 N GLU A 33 -6.031 8.484 8.327 1.00 9.18 N ATOM 503 CA GLU A 33 -7.233 8.436 9.152 1.00 9.47 C ATOM 504 C GLU A 33 -7.138 7.321 10.188 1.00 9.55 C ATOM 505 O GLU A 33 -6.169 6.560 10.210 1.00 10.12 O ATOM 506 CB GLU A 33 -8.472 8.231 8.280 1.00 9.81 C ATOM 507 CG GLU A 33 -8.749 9.389 7.336 1.00 10.12 C ATOM 508 CD GLU A 33 -8.974 10.697 8.070 1.00 10.74 C ATOM 509 OE1 GLU A 33 -10.133 10.979 8.438 1.00 11.13 O ATOM 510 OE2 GLU A 33 -7.991 11.439 8.274 1.00 10.99 O ATOM 0 H GLU A 33 -6.074 7.912 7.483 1.00 9.18 H new ATOM 0 HA GLU A 33 -7.320 9.389 9.675 1.00 9.47 H new ATOM 0 HB2 GLU A 33 -8.349 7.319 7.696 1.00 9.81 H new ATOM 0 HB3 GLU A 33 -9.339 8.083 8.924 1.00 9.81 H new ATOM 0 HG2 GLU A 33 -7.910 9.502 6.649 1.00 10.12 H new ATOM 0 HG3 GLU A 33 -9.627 9.159 6.733 1.00 10.12 H new ATOM 517 N ALA A 34 -8.152 7.228 11.044 1.00 9.20 N ATOM 518 CA ALA A 34 -8.186 6.207 12.084 1.00 9.51 C ATOM 519 C ALA A 34 -9.601 5.657 12.269 1.00 9.93 C ATOM 520 O ALA A 34 -10.580 6.357 12.009 1.00 10.05 O ATOM 521 CB ALA A 34 -7.664 6.774 13.395 1.00 9.41 C ATOM 0 H ALA A 34 -8.961 7.849 11.037 1.00 9.20 H new ATOM 0 HA ALA A 34 -7.542 5.384 11.773 1.00 9.51 H new ATOM 0 HB1 ALA A 34 -7.695 6.001 14.163 1.00 9.41 H new ATOM 0 HB2 ALA A 34 -6.637 7.112 13.262 1.00 9.41 H new ATOM 0 HB3 ALA A 34 -8.286 7.615 13.701 1.00 9.41 H new ATOM 527 N PRO A 35 -9.728 4.393 12.719 1.00 10.42 N ATOM 528 CA PRO A 35 -11.035 3.760 12.937 1.00 11.08 C ATOM 529 C PRO A 35 -11.897 4.534 13.930 1.00 11.60 C ATOM 530 O PRO A 35 -12.746 5.331 13.478 1.00 11.73 O ATOM 531 CB PRO A 35 -10.682 2.377 13.498 1.00 11.62 C ATOM 532 CG PRO A 35 -9.277 2.134 13.066 1.00 11.43 C ATOM 533 CD PRO A 35 -8.617 3.482 13.050 1.00 10.62 C ATOM 534 OXT PRO A 35 -11.716 4.337 15.150 1.00 12.05 O ATOM 0 HA PRO A 35 -11.622 3.721 12.019 1.00 11.08 H new ATOM 0 HB2 PRO A 35 -10.770 2.357 14.584 1.00 11.62 H new ATOM 0 HB3 PRO A 35 -11.353 1.610 13.110 1.00 11.62 H new ATOM 0 HG2 PRO A 35 -8.768 1.457 13.752 1.00 11.43 H new ATOM 0 HG3 PRO A 35 -9.245 1.671 12.080 1.00 11.43 H new ATOM 0 HD2 PRO A 35 -8.171 3.724 14.015 1.00 10.62 H new ATOM 0 HD3 PRO A 35 -7.820 3.532 12.308 1.00 10.62 H new TER 542 PRO A 35